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Molecule
Pyronine
CAS: 92-32-0 · C17H19ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-32-0
- Molecular Formula
- C17H19ClN2O
- Molecular Mass
- 302.80 g/mol
Identifiers
CAS Registry Number
92-32-0
SMILES
CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1.[Cl-]
InChI Key
INCIMLINXXICKS-UHFFFAOYSA-M
InChI
InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Pyronine Synonym
- Xanthylium, 3,6-bis(dimethylamino)-, chloride (1:1) Synonym
- Pyronine G Synonym
- Ammonium, [6-(dimethylamino)-3H-xanthen-3-ylidene]dimethyl-, chloride Synonym
- Methanaminium, N-[6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methyl-, chloride Synonym
- Xanthylium, 3,6-bis(dimethylamino)-, chloride Synonym
- C.I. 45005 Synonym
- 3,6-Bis(dimethylamino)xanthylium chloride Synonym
- Pyronin G Synonym
- Schultz no. 853 Synonym
- Pyronin Y Synonym
- Pyronine Synonym
- Pyronin Yellow Synonym
- Pyronine Y Synonym
- Pyronine GS Synonym
- Pyronin GS Synonym
- Pyronine GY Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.80 g/mol | CAS Common Chemistry |
| 302.80499999999995 g/mol | RDKit | |
| 302.805 g/mol | RDKit | |
| 302.802 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].[O+]=1C=2C=C(C=CC2C=C3C=CC(=CC13)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=INCIMLINXXICKS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Pyronine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.78 Ų | RDKit |
| LogP | 1.0030999999999999 | RDKit |
| 1.0031 | RDKit | |
| Molar Refractivity | 86.78100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 302.118590908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 302.80 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19ClN2O.
